ergo
grid_interface.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
30 /* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */
33 #if !defined(_GRID_INTERFACE_H_)
34 #define _GRID_INTERFACE_H_ 1
35 
36 #include "realtype.h"
37 typedef ergo_real real;
38 
46  public:
47  int noOfAtoms;
50 
51  GridGenMolInfo(int a, int b, int s)
52  : noOfAtoms(a), noOfBasisFuncs(b), noOfShells(s) {}
53 
54  virtual void getAtom(int icent, int *cnt, real (*coor)[3],
55  int *charge, int *mult) const = 0;
56  virtual void setShellRadii(real *shellRadii) const = 0;
57  virtual void getBlocks(const real *center, real cellsz,
58  const real *rshell,
59  int *nblcnt, int (*iblcks)[2]) const = 0;
60  virtual void getExps(int *maxl, int **nucbas, real (**aa)[2]) const = 0;
61  virtual ~GridGenMolInfo() {};
62 };
63 
64 #endif /* _GRID_INTERFACE_H_ */
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
GridGenMolInfo::getAtom
virtual void getAtom(int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const =0
ergo_real
double ergo_real
Definition: realtype.h:69
real
ergo_real real
Definition: grid_interface.h:37
real
ergo_real real
Definition: test.cc:46
GridGenMolInfo::getExps
virtual void getExps(int *maxl, int **nucbas, real(**aa)[2]) const =0
charge
int charge
Definition: grid_test.cc:51
GridGenMolInfo::noOfShells
int noOfShells
Definition: grid_interface.h:49
GridGenMolInfo::getBlocks
virtual void getBlocks(const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const =0
GridGenMolInfo::GridGenMolInfo
GridGenMolInfo(int a, int b, int s)
Definition: grid_interface.h:51
GridGenMolInfo::noOfAtoms
int noOfAtoms
Definition: grid_interface.h:47
GridGenMolInfo::setShellRadii
virtual void setShellRadii(real *shellRadii) const =0
GridGenMolInfo::noOfBasisFuncs
int noOfBasisFuncs
Definition: grid_interface.h:48
GridGenMolInfo
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition: grid_interface.h:45
GridGenMolInfo::~GridGenMolInfo
virtual ~GridGenMolInfo()
Definition: grid_interface.h:61